Molecule

ID:64347

General Information
Structure
Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c1-3-2-4(6(10)11)5(7)9-8-3/h2H,1H3,(H,10,11)
InChIKey
JGILMNHDPYZDPZ-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(c(c1)C(=O)O)Cl
Isomeric Smiles
c1(c(nnc(c1)C)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5649004
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5403237
LogD (pH = 7.4)
-2.9660246
Log P
0.38897836
Molar Refractivity
41.4782
Polarizability
14.774754
Polar Surface Area
63.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation